methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate

C5H3F8O7S2- — CID 20758401

IUPACmethyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C5H4F8O7S2/c1-17-22(15,16)5(12,13)3(8,9)18-2(6,7)4(10,11)21-20-19-14/h14H,1H3/p-1
InChIKeyHJJFXAOKIIKXQL-UHFFFAOYSA-M
MW391.19 g/mol
LogP1.22
Rot. Bonds9

About methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate

methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate (PubChem CID 20758401) has the molecular formula C5H3F8O7S2- and a molecular weight of 391.19 g/mol. Its IUPAC name is methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate
PubChem CID20758401
Molecular FormulaC5H3F8O7S2-
Molecular Weight391.19 g/mol
Exact Mass390.92
IUPAC Namemethyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C5H4F8O7S2/c1-17-22(15,16)5(12,13)3(8,9)18-2(6,7)4(10,11)21-20-19-14/h14H,1H3/p-1
InChIKeyHJJFXAOKIIKXQL-UHFFFAOYSA-M
XLogP1.22
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 135210232
1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid
CID 58795331
methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate
CID 88552384
1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
CID 58616489
2,2,3,3-tetrafluoro-3-oxidoperoxysulfanylpropanoyl fluoride
CID 58852794
2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58616475
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
potassium trifluoro(oxidoperoxysulfanyl)methane
CID 59762881
sodium 8-hydroxyoctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 58870513
1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethanesulfonate
CID 20758408

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate?
The IUPAC name of methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate (CID 20758401) is methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate.
What is the SMILES notation for methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate?
The canonical SMILES for methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate is COS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)SOO[O-].
What is the InChIKey of methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate?
The InChIKey is HJJFXAOKIIKXQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4F8O7S2/c1-17-22(15,16)5(12,13)3(8,9)18-2(6,7)4(10,11)21-20-19-14/h14H,1H3/p-1.
What are the key properties of methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate?
methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate has a molecular weight of 391.19 g/mol, XLogP of 1.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate is sourced from PubChem (CID 20758401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).